Enhancement of caffeine adsorption on boron nitride fullerene by silicon doping

Caffeine removal using Elaeis guineensis activated carbon: adsorption and RSM studies

“…It is present in beverages such as coffee, teas, chocolates, and soft drinks. The metabolism of this substance is rapid where only a small amount (1-10%) is excreted (Thorn et al 2012;Portinho et al 2017;Beltrame et al 2018;Ptaszkowska-Koniarz et al 2018;Yamamoto et al 2018;González et al 2019). Many pharmaceutical compounds, such as caffeine, are considered water contaminants and classified as emerging pollutants.…”

Quantum mechanical studies of the adsorption of Remdesivir, as an effective drug for treatment of COVID-19, on the surface of pristine, COOH-functionalized and S-, Si- and Al- doped carbon nanotubes

“…The basis set superposition errors energy (BSSE) corrections using the counterpoise (cp) correction, were used to correct the adsorption energies [30,44,45]. The considered structures with charge Q = 0 are neutral and have been stabilized by multiplicity M = 2S + 1, where S is the total spin of one [6,21,22]. The electronic properties and the quantum molecular descriptors such as the highest occupied molecular orbital (E HOMO ), the lowest unoccupied molecular orbital (E LUMO ), energy gap between LUMO and HOMO (E g = E LUMO -E HOMO ), the chemical potential (μ) which determines the evasion affinity of a molecule from equilibrium, chemical hardness (η) which measures the charge transfer and the chemical reactivity of a molecule, electronegativity (χ) which identify the power of a molecule to attract electrons and electrophilicity index (ω) as a parameter that greater value of ω means higher electrophilic power of a molecule, were calculated by means of the following equations which each parameter can be obtained from DFT optimization calculations [13,14]:…”

“…Drug delivery systems have been recognized as one of the most significant topic in medical systems with the ability of increasing human health and employs nanomaterials to increase in vivo life time and the drug solubility [6,[14][15][16]. Carbon based nanomaterials for example carbon nanotubes (CNTs), fullerene, graphene and boron nitride nanomaterials were extensively investigated in numerous applications for instance drug delivery systems as a consequence of their inimitable physical and chemical properties [17][18][19][20][21][22][23][24]. Carbon based nanomaterials can be categorized as smart materials because of their actuation properties, electrical conductivity, electrochemical sensing and high mechanical strength [6,[25][26][27].…”

Adsorption of NO2, NO, NH3, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study

“…As one of the two-dimensional materials, h -BN (BN) is commonly called white graphite, which has a graphene-like structure. It is superior to graphene in thermal stability, chemical activity, and desirable mechanical properties. ,− However, due to the limitation of a wide band gap (about 4.5 eV), it is necessary to modify appropriately to further enhance its property for practical application in the domain of gas sensing. By adjusting pH, changing pressure intensity, doping, and other methods, the properties of materials can be altered. , The GGA-PBE algorithm was used to construct an Al-doped BN structure to further explore the adsorption performance of CO 2 .…”